(5S)-7-(2-hydroxyethyl)-2-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

C16H22N4O4 — CID 97118688

IUPAC(5S)-7-(2-hydroxyethyl)-2-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(Cc1cnc[nH]c1=O)N1CC[C@@]2(CCCN(CCO)C2=O)C1
InChIInChI=1S/C16H22N4O4/c21-7-6-19-4-1-2-16(15(19)24)3-5-20(10-16)13(22)8-12-9-17-11-18-14(12)23/h9,11,21H,1-8,10H2,(H,17,18,23)/t16-/m0/s1
InChIKeyKTRKBSWOYKBDPY-INIZCTEOSA-N
MW334.38 g/mol
LogP-0.85
Rot. Bonds4

About (5S)-7-(2-hydroxyethyl)-2-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

(5S)-7-(2-hydroxyethyl)-2-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 97118688) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is (5S)-7-(2-hydroxyethyl)-2-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-7-(2-hydroxyethyl)-2-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID97118688
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name(5S)-7-(2-hydroxyethyl)-2-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(Cc1cnc[nH]c1=O)N1CC[C@@]2(CCCN(CCO)C2=O)C1
InChIInChI=1S/C16H22N4O4/c21-7-6-19-4-1-2-16(15(19)24)3-5-20(10-16)13(22)8-12-9-17-11-18-14(12)23/h9,11,21H,1-8,10H2,(H,17,18,23)/t16-/m0/s1
InChIKeyKTRKBSWOYKBDPY-INIZCTEOSA-N
XLogP-0.85
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-(2-hydroxyethyl)-2-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-7-(2-hydroxyethyl)-2-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one (CID 97118688) is (5S)-7-(2-hydroxyethyl)-2-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-7-(2-hydroxyethyl)-2-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-7-(2-hydroxyethyl)-2-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one is O=C(Cc1cnc[nH]c1=O)N1CC[C@@]2(CCCN(CCO)C2=O)C1.
What is the InChIKey of (5S)-7-(2-hydroxyethyl)-2-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is KTRKBSWOYKBDPY-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22N4O4/c21-7-6-19-4-1-2-16(15(19)24)3-5-20(10-16)13(22)8-12-9-17-11-18-14(12)23/h9,11,21H,1-8,10H2,(H,17,18,23)/t16-/m0/s1.
What are the key properties of (5S)-7-(2-hydroxyethyl)-2-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one?
(5S)-7-(2-hydroxyethyl)-2-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 334.38 g/mol, XLogP of -0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(2-hydroxyethyl)-2-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 97118688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).